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2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile

C26H22FN3O3 — CID 177149215

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1cc(F)c(CN2CC3(COC3)C2)cn1
InChIInChI=1S/C26H22FN3O3/c27-22-9-23(29-11-18(22)12-30-13-26(14-30)15-31-16-26)20-3-1-2-19(21(20)10-28)17-4-5-24-25(8-17)33-7-6-32-24/h1-5,8-9,11H,6-7,12-16H2
InChIKeyBTFYZVKIDOZRMC-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.03
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile (PubChem CID 177149215) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
PubChem CID177149215
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1cc(F)c(CN2CC3(COC3)C2)cn1
InChIInChI=1S/C26H22FN3O3/c27-22-9-23(29-11-18(22)12-30-13-26(14-30)15-31-16-26)20-3-1-2-19(21(20)10-28)17-4-5-24-25(8-17)33-7-6-32-24/h1-5,8-9,11H,6-7,12-16H2
InChIKeyBTFYZVKIDOZRMC-UHFFFAOYSA-N
XLogP4.03
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile (CID 177149215) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1cc(F)c(CN2CC3(COC3)C2)cn1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile?
The InChIKey is BTFYZVKIDOZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-22-9-23(29-11-18(22)12-30-13-26(14-30)15-31-16-26)20-3-1-2-19(21(20)10-28)17-4-5-24-25(8-17)33-7-6-32-24/h1-5,8-9,11H,6-7,12-16H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile has a molecular weight of 443.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 177149215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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